3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 844811
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCCn1c(C3CC3)ccn1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N5O3/c1-2-24-17-7-6-15(12-18(17)28-13-19(24)26)23-20(27)21-9-3-11-25-16(8-10-22-25)14-4-5-14/h6-8,10,12,14H,2-5,9,11,13H2,1H3,(H2,21,23,27)
• InChIKey: PSWJUSQDWMZKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.308745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0159125
• LogD (pH = 7.4): 1.016196
• Log P: 1.0162002
• 摩尔折射率: 117.3269 cm^3
• 极化性: 39.689243 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7